REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1bz8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPTGTGESKC PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS DATA SEQUENCE ESGELHGLTT EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS DATA SEQUENCE GPRRYTIAAL LSPYSYSTTA VTNPKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.078 45.100 -0.038 0.000 0.502 2 P HA 0.328 nan 4.420 nan 0.000 0.248 2 P C -0.809 176.494 177.300 0.004 0.000 1.550 2 P CA 1.246 64.350 63.100 0.006 0.000 1.252 2 P CB -0.107 31.644 31.700 0.085 0.000 1.869 3 T N -0.637 113.894 114.554 -0.038 0.000 2.749 3 T HA 0.718 5.068 4.350 0.001 0.000 0.310 3 T C -0.004 174.643 174.700 -0.087 0.000 1.496 3 T CA -0.519 61.551 62.100 -0.049 0.000 1.006 3 T CB 2.154 70.995 68.868 -0.046 0.000 1.457 3 T HN 0.225 nan 8.240 nan 0.000 0.497 4 G N 0.294 109.034 108.800 -0.100 0.000 2.795 4 G HA2 0.457 4.418 3.960 0.001 0.000 0.127 4 G HA3 0.457 4.418 3.960 0.001 0.000 0.127 4 G C 0.331 175.141 174.900 -0.151 0.000 1.203 4 G CA 0.192 45.209 45.100 -0.140 0.000 1.145 4 G HN 1.004 nan 8.290 nan 0.000 0.580 5 T N -0.994 113.430 114.554 -0.216 0.000 3.317 5 T HA 0.527 4.878 4.350 0.001 0.000 0.250 5 T C 0.759 175.350 174.700 -0.182 0.000 1.106 5 T CA 0.909 62.868 62.100 -0.235 0.000 0.986 5 T CB -0.121 68.509 68.868 -0.396 0.000 1.010 5 T HN 1.687 nan 8.240 nan 0.000 0.560 6 G N -0.227 108.496 108.800 -0.129 0.000 2.451 6 G HA2 0.510 4.470 3.960 0.001 0.000 0.292 6 G HA3 0.510 4.470 3.960 0.001 0.000 0.292 6 G C -2.330 172.541 174.900 -0.048 0.000 1.427 6 G CA -0.809 44.245 45.100 -0.077 0.000 0.792 6 G HN 0.068 nan 8.290 nan 0.000 0.498 7 E N -0.579 119.608 120.200 -0.022 0.000 2.317 7 E HA 0.720 5.071 4.350 0.001 0.000 0.270 7 E C -0.307 176.297 176.600 0.006 0.000 0.899 7 E CA -0.281 56.113 56.400 -0.011 0.000 0.814 7 E CB 1.646 31.337 29.700 -0.016 0.000 1.296 7 E HN 0.555 nan 8.360 nan 0.000 0.404 8 S N 2.492 118.202 115.700 0.016 0.000 4.140 8 S HA 0.326 4.797 4.470 0.001 0.000 0.286 8 S C -0.244 174.375 174.600 0.030 0.000 1.074 8 S CA -0.875 57.342 58.200 0.029 0.000 1.289 8 S CB 0.341 63.571 63.200 0.050 0.000 1.584 8 S HN 0.366 nan 8.310 nan 0.000 0.675 9 K N 0.639 121.064 120.400 0.041 0.000 2.551 9 K HA 0.376 4.696 4.320 0.001 0.000 0.204 9 K C -0.680 175.949 176.600 0.048 0.000 1.033 9 K CA 0.058 56.368 56.287 0.039 0.000 1.187 9 K CB -0.504 32.019 32.500 0.038 0.000 0.900 9 K HN 0.515 nan 8.250 nan 0.000 0.499 10 C N 2.184 121.514 119.300 0.051 0.000 3.044 10 C HA -0.057 4.404 4.460 0.001 0.000 0.280 10 C C -0.840 174.181 174.990 0.051 0.000 1.109 10 C CA -0.597 58.450 59.018 0.049 0.000 2.542 10 C CB -0.688 27.105 27.740 0.087 0.000 1.546 10 C HN 0.518 nan 8.230 nan 0.000 0.467 11 P HA 0.053 nan 4.420 nan 0.000 0.223 11 P C 0.185 177.573 177.300 0.148 0.000 1.151 11 P CA 1.056 64.268 63.100 0.187 0.000 0.787 11 P CB 0.334 32.256 31.700 0.369 0.000 0.788 12 L N -0.310 120.866 121.223 -0.079 0.000 2.491 12 L HA 0.526 4.867 4.340 0.001 0.000 0.267 12 L C -1.064 175.728 176.870 -0.129 0.000 0.971 12 L CA -0.849 53.912 54.840 -0.132 0.000 0.857 12 L CB 1.766 43.543 42.059 -0.470 0.000 1.226 12 L HN -0.211 nan 8.230 nan 0.000 0.408 13 M N 5.010 124.546 119.600 -0.107 0.000 2.464 13 M HA 0.737 5.217 4.480 0.001 0.000 0.308 13 M C -1.736 174.460 176.300 -0.173 0.000 1.127 13 M CA -0.729 54.450 55.300 -0.201 0.000 0.913 13 M CB 2.155 34.596 32.600 -0.264 0.000 1.689 13 M HN 0.361 nan 8.290 nan 0.000 0.445 14 V N 3.827 123.618 119.914 -0.205 0.000 2.487 14 V HA 0.527 4.648 4.120 0.001 0.000 0.298 14 V C -0.837 175.160 176.094 -0.163 0.000 1.028 14 V CA -0.777 61.431 62.300 -0.154 0.000 0.860 14 V CB 1.858 33.603 31.823 -0.130 0.000 0.991 14 V HN 0.832 nan 8.190 nan 0.000 0.427 15 K N 3.744 124.068 120.400 -0.127 0.000 2.463 15 K HA 0.765 5.085 4.320 0.001 0.000 0.255 15 K C -1.646 174.893 176.600 -0.103 0.000 0.942 15 K CA -0.447 55.774 56.287 -0.110 0.000 0.814 15 K CB 2.016 34.464 32.500 -0.086 0.000 1.122 15 K HN 0.492 nan 8.250 nan 0.000 0.425 16 V N 5.079 124.918 119.914 -0.125 0.000 2.495 16 V HA 0.505 4.625 4.120 0.001 0.000 0.298 16 V C -0.874 175.132 176.094 -0.148 0.000 1.031 16 V CA -0.994 61.213 62.300 -0.156 0.000 0.871 16 V CB 1.331 33.012 31.823 -0.236 0.000 0.988 16 V HN 0.633 nan 8.190 nan 0.000 0.432 17 L N 3.286 124.439 121.223 -0.116 0.000 2.354 17 L HA 0.625 4.966 4.340 0.001 0.000 0.269 17 L C -0.439 176.397 176.870 -0.056 0.000 1.005 17 L CA -0.186 54.613 54.840 -0.069 0.000 0.819 17 L CB 1.903 43.951 42.059 -0.017 0.000 1.311 17 L HN 0.691 nan 8.230 nan 0.000 0.423 18 D N 1.825 122.218 120.400 -0.012 0.000 2.373 18 D HA 0.416 5.056 4.640 0.001 0.000 0.227 18 D C 0.400 176.803 176.300 0.171 0.000 1.091 18 D CA -0.170 53.884 54.000 0.090 0.000 0.840 18 D CB 2.036 42.901 40.800 0.108 0.000 1.060 18 D HN 0.621 nan 8.370 nan 0.000 0.502 19 A N 3.353 126.317 122.820 0.239 0.000 2.119 19 A HA 0.015 4.336 4.320 0.001 0.000 0.216 19 A C 1.929 179.632 177.584 0.198 0.000 1.152 19 A CA 0.502 52.654 52.037 0.191 0.000 0.708 19 A CB 0.114 19.219 19.000 0.175 0.000 0.805 19 A HN 0.488 nan 8.150 nan 0.000 0.460 20 V N -0.366 119.721 119.914 0.289 0.000 2.446 20 V HA -0.101 4.020 4.120 0.001 0.000 0.244 20 V C 2.377 178.580 176.094 0.182 0.000 1.039 20 V CA 1.774 64.211 62.300 0.229 0.000 1.045 20 V CB -0.572 31.431 31.823 0.300 0.000 0.681 20 V HN 0.524 nan 8.190 nan 0.000 0.459 21 R N -0.086 120.533 120.500 0.198 0.000 2.265 21 R HA 0.299 4.639 4.340 0.001 0.000 0.194 21 R C 1.375 177.736 176.300 0.102 0.000 0.931 21 R CA 0.653 56.836 56.100 0.138 0.000 1.032 21 R CB 0.391 30.775 30.300 0.141 0.000 0.980 21 R HN 0.520 nan 8.270 nan 0.000 0.497 22 G N 2.099 110.960 108.800 0.102 0.000 2.289 22 G HA2 -0.266 3.695 3.960 0.001 0.000 0.280 22 G HA3 -0.266 3.695 3.960 0.001 0.000 0.280 22 G C -0.182 174.752 174.900 0.057 0.000 1.089 22 G CA 0.431 45.574 45.100 0.071 0.000 0.939 22 G HN 0.441 nan 8.290 nan 0.000 0.499 23 S N -1.493 114.241 115.700 0.058 0.000 2.656 23 S HA 0.889 5.359 4.470 0.001 0.000 0.273 23 S C -3.083 171.528 174.600 0.018 0.000 1.168 23 S CA -1.038 57.185 58.200 0.039 0.000 0.817 23 S CB 3.050 66.279 63.200 0.048 0.000 1.146 23 S HN 0.300 nan 8.310 nan 0.000 0.475 24 P HA 0.421 nan 4.420 nan 0.000 0.274 24 P C -0.988 176.274 177.300 -0.062 0.000 1.237 24 P CA -0.287 62.791 63.100 -0.037 0.000 0.793 24 P CB 0.467 32.150 31.700 -0.030 0.000 0.977 25 A N 3.126 125.846 122.820 -0.168 0.000 2.316 25 A HA 0.446 4.767 4.320 0.001 0.000 0.311 25 A C 0.342 177.812 177.584 -0.189 0.000 1.339 25 A CA -0.618 51.223 52.037 -0.327 0.000 0.960 25 A CB -0.831 17.712 19.000 -0.761 0.000 1.152 25 A HN 0.426 nan 8.150 nan 0.000 0.547 26 I N 1.813 122.369 120.570 -0.022 0.000 2.472 26 I HA 0.192 4.363 4.170 0.001 0.000 0.290 26 I C 0.616 176.752 176.117 0.033 0.000 1.016 26 I CA -0.202 61.099 61.300 0.002 0.000 1.348 26 I CB 0.831 38.848 38.000 0.029 0.000 1.417 26 I HN 0.839 nan 8.210 nan 0.000 0.521 27 N N 2.019 120.717 118.700 -0.003 0.000 2.776 27 N HA -0.142 4.599 4.740 0.001 0.000 0.250 27 N C -0.889 174.624 175.510 0.006 0.000 1.112 27 N CA 0.344 53.397 53.050 0.006 0.000 0.733 27 N CB -0.862 37.642 38.487 0.028 0.000 1.097 27 N HN 0.263 nan 8.380 nan 0.000 0.558 28 V N 0.473 120.355 119.914 -0.053 0.000 2.432 28 V HA 0.611 4.731 4.120 0.001 0.000 0.271 28 V C 0.961 177.011 176.094 -0.073 0.000 1.046 28 V CA -0.341 61.909 62.300 -0.083 0.000 0.945 28 V CB 1.185 32.874 31.823 -0.224 0.000 0.992 28 V HN 0.341 nan 8.190 nan 0.000 0.471 29 A N 5.555 128.355 122.820 -0.034 0.000 2.401 29 A HA 0.641 4.962 4.320 0.001 0.000 0.259 29 A C -0.345 177.206 177.584 -0.056 0.000 1.103 29 A CA -0.192 51.818 52.037 -0.045 0.000 0.789 29 A CB 0.550 19.579 19.000 0.049 0.000 1.035 29 A HN 0.684 nan 8.150 nan 0.000 0.491 30 V N 4.082 123.890 119.914 -0.176 0.000 2.656 30 V HA 0.423 4.544 4.120 0.001 0.000 0.307 30 V C -0.625 175.242 176.094 -0.377 0.000 1.051 30 V CA -0.594 61.610 62.300 -0.160 0.000 0.893 30 V CB 1.848 33.581 31.823 -0.150 0.000 0.999 30 V HN 0.965 nan 8.190 nan 0.000 0.426 31 H N 2.702 121.690 119.070 -0.138 0.000 2.609 31 H HA 0.604 5.160 4.556 0.001 0.000 0.344 31 H C -1.238 173.884 175.328 -0.345 0.000 1.040 31 H CA -0.428 55.452 56.048 -0.281 0.000 1.216 31 H CB 2.460 32.066 29.762 -0.262 0.000 1.529 31 H HN 0.390 nan 8.280 nan 0.000 0.519 32 V N 4.866 124.575 119.914 -0.342 0.000 2.459 32 V HA 0.372 4.493 4.120 0.001 0.000 0.295 32 V C -0.545 175.379 176.094 -0.285 0.000 1.029 32 V CA -0.555 61.662 62.300 -0.139 0.000 0.874 32 V CB 1.108 32.996 31.823 0.109 0.000 0.985 32 V HN 0.475 nan 8.190 nan 0.000 0.438 33 F N 2.721 122.749 119.950 0.131 0.000 2.593 33 F HA 0.745 5.273 4.527 0.001 0.000 0.320 33 F C 0.132 176.059 175.800 0.212 0.000 1.060 33 F CA -0.852 57.262 58.000 0.191 0.000 0.940 33 F CB 1.976 41.008 39.000 0.053 0.000 1.268 33 F HN 0.307 nan 8.300 nan 0.000 0.475 34 R N 1.367 122.130 120.500 0.438 0.000 2.670 34 R HA 0.481 4.821 4.340 0.001 0.000 0.289 34 R C -1.168 175.186 176.300 0.091 0.000 0.965 34 R CA -1.075 54.997 56.100 -0.047 0.000 0.899 34 R CB 1.583 31.691 30.300 -0.321 0.000 1.173 34 R HN 0.530 nan 8.270 nan 0.000 0.456 35 K N 2.623 122.873 120.400 -0.249 0.000 2.383 35 K HA 0.248 4.569 4.320 0.001 0.000 0.286 35 K C -0.748 175.630 176.600 -0.371 0.000 1.051 35 K CA 0.158 56.050 56.287 -0.657 0.000 0.974 35 K CB 1.023 33.034 32.500 -0.815 0.000 0.968 35 K HN 0.632 nan 8.250 nan 0.000 0.475 36 A N 3.746 126.382 122.820 -0.307 0.000 2.296 36 A HA 0.505 4.825 4.320 0.001 0.000 0.264 36 A C 1.232 178.704 177.584 -0.187 0.000 1.097 36 A CA 0.275 52.206 52.037 -0.176 0.000 0.811 36 A CB 0.284 19.221 19.000 -0.106 0.000 1.072 36 A HN 0.922 nan 8.150 nan 0.000 0.495 37 A N 0.444 123.191 122.820 -0.122 0.000 1.908 37 A HA -0.157 4.164 4.320 0.001 0.000 0.218 37 A C 1.263 178.780 177.584 -0.111 0.000 1.181 37 A CA 2.112 54.086 52.037 -0.105 0.000 0.627 37 A CB -0.757 18.202 19.000 -0.068 0.000 0.818 37 A HN 0.908 nan 8.150 nan 0.000 0.445 38 D N -1.675 118.662 120.400 -0.105 0.000 2.344 38 D HA 0.132 4.773 4.640 0.001 0.000 0.242 38 D C 0.229 176.446 176.300 -0.139 0.000 1.159 38 D CA 0.567 54.507 54.000 -0.100 0.000 0.859 38 D CB -0.657 40.100 40.800 -0.071 0.000 0.925 38 D HN 0.489 nan 8.370 nan 0.000 0.510 39 D N -1.253 119.031 120.400 -0.195 0.000 3.059 39 D HA -0.201 4.440 4.640 0.001 0.000 0.220 39 D C -0.458 175.626 176.300 -0.359 0.000 1.169 39 D CA 1.661 55.497 54.000 -0.274 0.000 0.902 39 D CB -1.059 39.618 40.800 -0.204 0.000 1.116 39 D HN 0.536 nan 8.370 nan 0.000 0.417 40 T N -3.780 110.590 114.554 -0.307 0.000 2.936 40 T HA 0.563 4.913 4.350 0.001 0.000 0.282 40 T C -0.030 174.442 174.700 -0.380 0.000 1.003 40 T CA -0.780 61.143 62.100 -0.295 0.000 1.005 40 T CB 0.881 69.680 68.868 -0.115 0.000 1.097 40 T HN 0.240 nan 8.240 nan 0.000 0.532 41 W N 1.957 123.216 121.300 -0.069 0.000 2.387 41 W HA 0.346 5.006 4.660 0.001 0.000 0.310 41 W C 0.642 177.213 176.519 0.086 0.000 1.181 41 W CA -0.741 56.578 57.345 -0.045 0.000 1.333 41 W CB 0.487 29.813 29.460 -0.223 0.000 1.286 41 W HN 0.783 nan 8.180 nan 0.000 0.455 42 E N 4.363 124.779 120.200 0.359 0.000 2.227 42 E HA 0.387 4.737 4.350 0.001 0.000 0.282 42 E C -2.486 174.393 176.600 0.464 0.000 1.015 42 E CA -2.414 54.179 56.400 0.320 0.000 0.823 42 E CB 1.079 30.894 29.700 0.192 0.000 1.081 42 E HN 0.071 nan 8.360 nan 0.000 0.396 43 P HA -0.032 nan 4.420 nan 0.000 0.267 43 P C -1.155 176.254 177.300 0.182 0.000 1.205 43 P CA 0.071 63.293 63.100 0.204 0.000 0.765 43 P CB 0.246 32.027 31.700 0.134 0.000 0.828 44 F N 3.836 123.746 119.950 -0.068 0.000 2.490 44 F HA 0.567 5.095 4.527 0.001 0.000 0.280 44 F C 0.334 176.101 175.800 -0.054 0.000 1.030 44 F CA 0.589 58.597 58.000 0.013 0.000 1.367 44 F CB 0.352 39.441 39.000 0.148 0.000 1.131 44 F HN 0.360 nan 8.300 nan 0.000 0.632 45 A N -0.499 122.246 122.820 -0.124 0.000 2.601 45 A HA 0.661 4.981 4.320 0.001 0.000 0.291 45 A C -1.151 176.294 177.584 -0.231 0.000 1.075 45 A CA 0.042 51.935 52.037 -0.239 0.000 0.671 45 A CB 0.612 19.451 19.000 -0.269 0.000 1.277 45 A HN 0.514 nan 8.150 nan 0.000 0.417 46 S N -0.901 114.646 115.700 -0.255 0.000 2.567 46 S HA 0.955 5.426 4.470 0.001 0.000 0.270 46 S C -0.239 174.193 174.600 -0.280 0.000 1.152 46 S CA 0.083 58.065 58.200 -0.362 0.000 0.835 46 S CB 1.106 63.980 63.200 -0.542 0.000 1.115 46 S HN 2.693 nan 8.310 nan 0.000 0.459 47 G N 0.568 109.190 108.800 -0.296 0.000 2.427 47 G HA2 0.610 4.571 3.960 0.001 0.000 0.306 47 G HA3 0.610 4.571 3.960 0.001 0.000 0.306 47 G C -2.314 172.480 174.900 -0.176 0.000 1.280 47 G CA -0.889 44.095 45.100 -0.194 0.000 0.837 47 G HN 0.752 nan 8.290 nan 0.000 0.482 48 K N 0.168 120.498 120.400 -0.118 0.000 2.469 48 K HA 0.597 4.918 4.320 0.001 0.000 0.254 48 K C -0.194 176.360 176.600 -0.078 0.000 0.939 48 K CA -0.685 55.546 56.287 -0.093 0.000 0.812 48 K CB 2.239 34.700 32.500 -0.065 0.000 1.301 48 K HN 0.819 nan 8.250 nan 0.000 0.433 49 T N -0.745 113.759 114.554 -0.083 0.000 2.926 49 T HA 0.116 4.466 4.350 0.001 0.000 0.307 49 T C 0.728 175.401 174.700 -0.046 0.000 1.059 49 T CA -0.660 61.395 62.100 -0.075 0.000 1.122 49 T CB 0.759 69.565 68.868 -0.104 0.000 0.972 49 T HN 0.559 nan 8.240 nan 0.000 0.545 50 S N 1.731 117.415 115.700 -0.027 0.000 2.632 50 S HA 0.252 4.723 4.470 0.001 0.000 0.267 50 S C 1.109 175.702 174.600 -0.012 0.000 1.193 50 S CA -0.952 57.242 58.200 -0.011 0.000 1.003 50 S CB 0.396 63.601 63.200 0.009 0.000 1.073 50 S HN 0.726 nan 8.310 nan 0.000 0.553 51 E N 0.862 121.059 120.200 -0.005 0.000 2.396 51 E HA -0.083 4.268 4.350 0.001 0.000 0.200 51 E C 1.797 178.395 176.600 -0.003 0.000 1.023 51 E CA 1.246 57.645 56.400 -0.002 0.000 0.857 51 E CB -0.497 29.203 29.700 -0.000 0.000 0.775 51 E HN 0.748 nan 8.360 nan 0.000 0.525 52 S N -1.273 114.427 115.700 -0.001 0.000 2.556 52 S HA 0.282 4.753 4.470 0.001 0.000 0.216 52 S C 1.546 176.137 174.600 -0.014 0.000 0.970 52 S CA 0.336 58.537 58.200 0.001 0.000 0.912 52 S CB 0.568 63.780 63.200 0.020 0.000 0.790 52 S HN 0.259 nan 8.310 nan 0.000 0.504 53 G N 0.950 109.731 108.800 -0.033 0.000 2.148 53 G HA2 -0.237 3.724 3.960 0.001 0.000 0.254 53 G HA3 -0.237 3.724 3.960 0.001 0.000 0.254 53 G C -0.305 174.549 174.900 -0.077 0.000 0.981 53 G CA 0.195 45.253 45.100 -0.070 0.000 0.670 53 G HN 0.605 nan 8.290 nan 0.000 0.528 54 E N -0.912 119.259 120.200 -0.048 0.000 2.222 54 E HA 0.748 5.099 4.350 0.001 0.000 0.267 54 E C -0.458 176.090 176.600 -0.088 0.000 0.963 54 E CA -0.884 55.468 56.400 -0.079 0.000 0.837 54 E CB 2.226 31.919 29.700 -0.013 0.000 1.183 54 E HN 0.149 nan 8.360 nan 0.000 0.403 55 L N 2.518 123.623 121.223 -0.196 0.000 2.404 55 L HA 0.400 4.741 4.340 0.001 0.000 0.272 55 L C -1.264 175.439 176.870 -0.278 0.000 0.980 55 L CA -0.387 54.357 54.840 -0.161 0.000 0.836 55 L CB 0.887 42.857 42.059 -0.148 0.000 1.238 55 L HN 0.652 nan 8.230 nan 0.000 0.408 56 H N 1.617 120.646 119.070 -0.069 0.000 2.737 56 H HA 0.538 5.095 4.556 0.001 0.000 0.358 56 H C 0.823 176.106 175.328 -0.073 0.000 1.187 56 H CA 0.285 56.294 56.048 -0.065 0.000 1.221 56 H CB 1.913 31.644 29.762 -0.051 0.000 1.799 56 H HN 0.689 nan 8.280 nan 0.000 0.568 57 G N 0.338 109.186 108.800 0.079 0.000 2.212 57 G HA2 -0.328 3.633 3.960 0.001 0.000 0.267 57 G HA3 -0.328 3.633 3.960 0.001 0.000 0.267 57 G C 0.973 175.839 174.900 -0.056 0.000 1.002 57 G CA 0.845 45.946 45.100 0.003 0.000 0.729 57 G HN 0.516 nan 8.290 nan 0.000 0.517 58 L N -1.259 119.913 121.223 -0.085 0.000 2.012 58 L HA 0.083 4.424 4.340 0.001 0.000 0.210 58 L C 1.994 178.768 176.870 -0.160 0.000 1.073 58 L CA 2.208 56.971 54.840 -0.129 0.000 0.748 58 L CB -0.156 41.821 42.059 -0.137 0.000 0.891 58 L HN 0.486 nan 8.230 nan 0.000 0.431 59 T N -3.250 111.220 114.554 -0.140 0.000 2.618 59 T HA 0.380 4.731 4.350 0.001 0.000 0.286 59 T C -0.787 173.886 174.700 -0.045 0.000 1.027 59 T CA -0.436 61.588 62.100 -0.125 0.000 1.063 59 T CB 2.005 70.832 68.868 -0.067 0.000 1.440 59 T HN -0.094 nan 8.240 nan 0.000 0.505 60 T N 0.448 115.023 114.554 0.034 0.000 2.896 60 T HA 0.375 4.725 4.350 0.001 0.000 0.297 60 T C 0.552 175.355 174.700 0.172 0.000 1.108 60 T CA -0.442 61.703 62.100 0.075 0.000 1.004 60 T CB 1.922 70.819 68.868 0.048 0.000 1.159 60 T HN 0.711 nan 8.240 nan 0.000 0.499 61 E N 0.973 121.265 120.200 0.154 0.000 2.085 61 E HA -0.169 4.181 4.350 0.001 0.000 0.194 61 E C 1.506 178.219 176.600 0.188 0.000 0.994 61 E CA 1.978 58.491 56.400 0.188 0.000 0.801 61 E CB 0.153 29.927 29.700 0.124 0.000 0.743 61 E HN 0.635 nan 8.360 nan 0.000 0.453 62 E N 0.125 120.410 120.200 0.142 0.000 2.077 62 E HA -0.211 4.140 4.350 0.001 0.000 0.193 62 E C 1.956 178.658 176.600 0.171 0.000 0.989 62 E CA 1.418 57.894 56.400 0.127 0.000 0.800 62 E CB -0.103 29.650 29.700 0.088 0.000 0.746 62 E HN 0.373 nan 8.360 nan 0.000 0.452 63 E N -0.110 120.217 120.200 0.211 0.000 2.208 63 E HA -0.134 4.217 4.350 0.001 0.000 0.193 63 E C 0.042 176.949 176.600 0.512 0.000 0.988 63 E CA 0.151 56.726 56.400 0.292 0.000 0.828 63 E CB 0.052 29.871 29.700 0.198 0.000 0.763 63 E HN 0.121 nan 8.360 nan 0.000 0.478 64 F N 3.586 123.696 119.950 0.266 0.000 2.652 64 F HA 0.156 4.684 4.527 0.001 0.000 0.352 64 F C 0.076 175.963 175.800 0.144 0.000 1.259 64 F CA -1.382 56.742 58.000 0.206 0.000 1.249 64 F CB -0.398 38.675 39.000 0.121 0.000 1.628 64 F HN -0.154 nan 8.300 nan 0.000 0.654 65 V N 1.165 121.168 119.914 0.148 0.000 3.336 65 V HA 0.367 4.488 4.120 0.001 0.000 0.304 65 V C 0.409 176.472 176.094 -0.051 0.000 1.073 65 V CA -1.125 61.197 62.300 0.037 0.000 1.074 65 V CB 0.513 32.389 31.823 0.089 0.000 1.161 65 V HN 0.469 nan 8.190 nan 0.000 0.460 66 E N 0.908 121.080 120.200 -0.047 0.000 2.437 66 E HA 0.487 4.838 4.350 0.001 0.000 0.263 66 E C 0.307 176.883 176.600 -0.041 0.000 1.030 66 E CA 0.674 57.043 56.400 -0.051 0.000 0.934 66 E CB 0.431 30.110 29.700 -0.035 0.000 0.943 66 E HN 1.247 nan 8.360 nan 0.000 0.444 67 G N 1.052 109.822 108.800 -0.050 0.000 2.320 67 G HA2 0.263 4.223 3.960 0.001 0.000 0.297 67 G HA3 0.263 4.223 3.960 0.001 0.000 0.297 67 G C -1.443 173.308 174.900 -0.249 0.000 1.344 67 G CA -1.091 43.877 45.100 -0.219 0.000 0.851 67 G HN 0.381 nan 8.290 nan 0.000 0.567 68 I N 0.811 121.163 120.570 -0.364 0.000 2.339 68 I HA 0.477 4.648 4.170 0.001 0.000 0.290 68 I C -0.881 175.069 176.117 -0.279 0.000 0.994 68 I CA -0.637 60.532 61.300 -0.218 0.000 1.191 68 I CB 1.252 39.195 38.000 -0.094 0.000 1.343 68 I HN 0.402 nan 8.210 nan 0.000 0.458 69 Y N 4.686 124.787 120.300 -0.332 0.000 2.468 69 Y HA 0.486 5.036 4.550 0.001 0.000 0.342 69 Y C -0.057 175.632 175.900 -0.353 0.000 1.021 69 Y CA -0.918 57.002 58.100 -0.300 0.000 1.079 69 Y CB 1.901 40.019 38.460 -0.570 0.000 1.226 69 Y HN 0.385 nan 8.280 nan 0.000 0.460 70 K N 1.747 122.035 120.400 -0.186 0.000 2.450 70 K HA 0.678 4.998 4.320 0.001 0.000 0.257 70 K C -2.075 174.517 176.600 -0.013 0.000 0.953 70 K CA -0.516 55.577 56.287 -0.325 0.000 0.844 70 K CB 1.079 32.958 32.500 -1.035 0.000 1.103 70 K HN 0.507 nan 8.250 nan 0.000 0.429 71 V N 4.320 124.278 119.914 0.074 0.000 2.333 71 V HA 0.243 4.364 4.120 0.001 0.000 0.274 71 V C -0.319 175.801 176.094 0.043 0.000 1.028 71 V CA -0.583 61.773 62.300 0.094 0.000 0.851 71 V CB 1.046 32.951 31.823 0.138 0.000 1.000 71 V HN 0.829 nan 8.190 nan 0.000 0.456 72 E N 4.942 125.173 120.200 0.051 0.000 2.134 72 E HA 0.522 4.873 4.350 0.001 0.000 0.278 72 E C -1.104 175.493 176.600 -0.005 0.000 0.959 72 E CA -0.555 55.841 56.400 -0.006 0.000 0.783 72 E CB 1.238 30.933 29.700 -0.008 0.000 1.095 72 E HN 0.623 nan 8.360 nan 0.000 0.399 73 I N 3.615 124.162 120.570 -0.039 0.000 2.339 73 I HA 0.095 4.266 4.170 0.001 0.000 0.290 73 I C -0.057 176.055 176.117 -0.009 0.000 0.994 73 I CA -0.653 60.615 61.300 -0.052 0.000 1.191 73 I CB 1.298 39.224 38.000 -0.123 0.000 1.343 73 I HN 0.427 nan 8.210 nan 0.000 0.458 74 D N 5.044 125.457 120.400 0.022 0.000 2.545 74 D HA 0.003 4.643 4.640 0.001 0.000 0.227 74 D C 1.471 177.799 176.300 0.047 0.000 1.150 74 D CA -0.013 54.028 54.000 0.068 0.000 1.046 74 D CB 0.570 41.422 40.800 0.086 0.000 1.098 74 D HN 0.672 nan 8.370 nan 0.000 0.502 75 T N 0.046 114.629 114.554 0.048 0.000 2.857 75 T HA -0.157 4.194 4.350 0.001 0.000 0.266 75 T C 1.840 176.659 174.700 0.197 0.000 1.048 75 T CA 0.791 62.925 62.100 0.055 0.000 1.139 75 T CB 0.011 68.932 68.868 0.088 0.000 0.874 75 T HN 0.262 nan 8.240 nan 0.000 0.455 76 K N 1.190 121.717 120.400 0.213 0.000 2.009 76 K HA -0.117 4.204 4.320 0.001 0.000 0.210 76 K C 2.611 179.319 176.600 0.180 0.000 1.049 76 K CA 1.723 58.145 56.287 0.225 0.000 0.929 76 K CB -0.409 32.174 32.500 0.138 0.000 0.714 76 K HN 0.338 nan 8.250 nan 0.000 0.440 77 S N -0.077 115.698 115.700 0.124 0.000 2.383 77 S HA -0.191 4.279 4.470 0.001 0.000 0.229 77 S C 1.595 176.232 174.600 0.063 0.000 1.030 77 S CA 1.375 59.626 58.200 0.085 0.000 1.002 77 S CB -0.488 62.755 63.200 0.071 0.000 0.829 77 S HN 0.423 nan 8.310 nan 0.000 0.467 78 Y N 0.834 121.082 120.300 -0.088 0.000 2.145 78 Y HA -0.192 4.359 4.550 0.001 0.000 0.286 78 Y C 1.845 177.621 175.900 -0.207 0.000 1.145 78 Y CA 1.361 59.324 58.100 -0.229 0.000 1.148 78 Y CB -0.544 37.656 38.460 -0.433 0.000 0.981 78 Y HN 0.282 nan 8.280 nan 0.000 0.507 79 W N 0.311 121.622 121.300 0.019 0.000 2.418 79 W HA -0.069 4.591 4.660 0.001 0.000 0.292 79 W C 2.402 178.871 176.519 -0.082 0.000 1.213 79 W CA 0.893 58.200 57.345 -0.063 0.000 1.283 79 W CB -0.316 29.193 29.460 0.081 0.000 1.119 79 W HN -0.116 nan 8.180 nan 0.000 0.542 80 K N 0.975 121.482 120.400 0.179 0.000 2.020 80 K HA -0.208 4.113 4.320 0.001 0.000 0.212 80 K C 2.196 178.815 176.600 0.031 0.000 1.050 80 K CA 2.156 58.501 56.287 0.097 0.000 0.929 80 K CB -0.986 31.558 32.500 0.073 0.000 0.714 80 K HN 0.054 nan 8.250 nan 0.000 0.443 81 A N -0.119 122.682 122.820 -0.031 0.000 1.986 81 A HA -0.151 4.170 4.320 0.001 0.000 0.220 81 A C 1.844 179.379 177.584 -0.081 0.000 1.171 81 A CA 1.500 53.496 52.037 -0.069 0.000 0.640 81 A CB -0.500 18.430 19.000 -0.116 0.000 0.811 81 A HN 0.235 nan 8.150 nan 0.000 0.451 82 L N -1.433 119.727 121.223 -0.105 0.000 2.552 82 L HA 0.218 4.559 4.340 0.001 0.000 0.227 82 L C 1.772 178.663 176.870 0.035 0.000 1.146 82 L CA 1.269 56.078 54.840 -0.052 0.000 0.858 82 L CB -0.246 41.785 42.059 -0.048 0.000 0.969 82 L HN 0.631 nan 8.230 nan 0.000 0.451 83 G N -0.748 108.080 108.800 0.047 0.000 2.159 83 G HA2 -0.237 3.723 3.960 0.001 0.000 0.227 83 G HA3 -0.237 3.723 3.960 0.001 0.000 0.227 83 G C 0.308 175.253 174.900 0.075 0.000 0.986 83 G CA -0.042 45.089 45.100 0.053 0.000 0.651 83 G HN 0.250 nan 8.290 nan 0.000 0.523 84 I N 1.087 121.729 120.570 0.120 0.000 2.460 84 I HA 0.537 4.707 4.170 0.001 0.000 0.298 84 I C 0.472 176.661 176.117 0.119 0.000 0.989 84 I CA -0.783 60.584 61.300 0.113 0.000 1.173 84 I CB 2.060 40.128 38.000 0.114 0.000 1.338 84 I HN 0.083 nan 8.210 nan 0.000 0.456 85 S N 7.395 123.144 115.700 0.083 0.000 2.415 85 S HA 0.424 4.894 4.470 0.001 0.000 0.313 85 S C -2.011 172.623 174.600 0.057 0.000 1.067 85 S CA -1.373 56.876 58.200 0.080 0.000 1.099 85 S CB 0.173 63.420 63.200 0.079 0.000 0.991 85 S HN 0.375 nan 8.310 nan 0.000 0.491 86 P HA 0.242 nan 4.420 nan 0.000 0.279 86 P C 0.379 177.562 177.300 -0.194 0.000 1.276 86 P CA -0.631 62.409 63.100 -0.100 0.000 0.801 86 P CB 0.588 32.334 31.700 0.075 0.000 1.127 87 F N 0.049 119.626 119.950 -0.622 0.000 2.220 87 F HA 0.090 4.617 4.527 0.001 0.000 0.290 87 F C 0.966 176.525 175.800 -0.401 0.000 1.080 87 F CA 0.716 58.269 58.000 -0.745 0.000 1.318 87 F CB -0.649 37.544 39.000 -1.344 0.000 1.063 87 F HN 0.257 nan 8.300 nan 0.000 0.498 88 H N 0.723 119.708 119.070 -0.140 0.000 2.562 88 H HA 0.159 4.716 4.556 0.001 0.000 0.352 88 H C 1.226 176.457 175.328 -0.162 0.000 1.125 88 H CA -0.017 55.946 56.048 -0.142 0.000 1.379 88 H CB 0.602 30.452 29.762 0.146 0.000 1.464 88 H HN 0.070 nan 8.280 nan 0.000 0.563 89 E N 1.462 121.573 120.200 -0.149 0.000 2.107 89 E HA -0.051 4.299 4.350 0.001 0.000 0.191 89 E C 0.405 176.949 176.600 -0.094 0.000 0.982 89 E CA 1.111 57.401 56.400 -0.184 0.000 0.809 89 E CB 0.172 29.675 29.700 -0.328 0.000 0.756 89 E HN 0.794 nan 8.360 nan 0.000 0.459 90 H N -3.154 115.947 119.070 0.051 0.000 2.887 90 H HA 0.648 5.205 4.556 0.001 0.000 0.290 90 H C -1.373 173.888 175.328 -0.112 0.000 1.429 90 H CA -0.869 55.168 56.048 -0.019 0.000 1.137 90 H CB 0.896 30.643 29.762 -0.024 0.000 1.824 90 H HN -0.050 nan 8.280 nan 0.000 0.520 91 A N 1.178 123.967 122.820 -0.050 0.000 2.318 91 A HA 0.483 4.803 4.320 0.001 0.000 0.317 91 A C -0.539 177.013 177.584 -0.054 0.000 1.159 91 A CA -0.736 51.081 52.037 -0.367 0.000 0.799 91 A CB 1.055 19.480 19.000 -0.959 0.000 1.194 91 A HN 0.582 nan 8.150 nan 0.000 0.479 92 E N 1.281 121.524 120.200 0.072 0.000 2.227 92 E HA 0.601 4.951 4.350 0.001 0.000 0.268 92 E C -1.362 175.296 176.600 0.097 0.000 0.907 92 E CA -0.965 55.478 56.400 0.072 0.000 0.786 92 E CB 2.462 32.209 29.700 0.079 0.000 1.191 92 E HN 0.279 nan 8.360 nan 0.000 0.411 93 V N 2.182 122.153 119.914 0.095 0.000 2.482 93 V HA 0.256 4.377 4.120 0.001 0.000 0.295 93 V C -0.557 175.673 176.094 0.227 0.000 1.026 93 V CA -0.814 61.586 62.300 0.166 0.000 0.856 93 V CB 1.711 33.628 31.823 0.157 0.000 1.001 93 V HN 0.444 nan 8.190 nan 0.000 0.424 94 V N 6.576 126.626 119.914 0.228 0.000 2.448 94 V HA 0.765 4.885 4.120 0.001 0.000 0.295 94 V C -0.527 175.759 176.094 0.320 0.000 1.025 94 V CA -0.502 61.911 62.300 0.189 0.000 0.859 94 V CB 1.339 33.235 31.823 0.122 0.000 0.988 94 V HN 0.839 nan 8.190 nan 0.000 0.431 95 F N 1.097 121.107 119.950 0.100 0.000 2.713 95 F HA 0.739 5.266 4.527 0.001 0.000 0.311 95 F C -0.533 175.322 175.800 0.090 0.000 1.141 95 F CA -0.884 57.162 58.000 0.077 0.000 0.939 95 F CB 1.397 40.415 39.000 0.031 0.000 1.325 95 F HN 0.231 nan 8.300 nan 0.000 0.453 96 T N 1.881 116.526 114.554 0.153 0.000 2.845 96 T HA 0.738 5.088 4.350 0.001 0.000 0.288 96 T C -0.430 174.362 174.700 0.153 0.000 0.980 96 T CA -0.092 62.040 62.100 0.055 0.000 1.071 96 T CB 1.120 70.030 68.868 0.069 0.000 0.941 96 T HN 0.922 nan 8.240 nan 0.000 0.487 97 A N 4.052 126.889 122.820 0.027 0.000 2.343 97 A HA 0.776 5.097 4.320 0.001 0.000 0.316 97 A C -0.127 177.442 177.584 -0.026 0.000 1.104 97 A CA -0.768 51.256 52.037 -0.021 0.000 0.768 97 A CB 0.880 19.647 19.000 -0.388 0.000 1.213 97 A HN 0.726 nan 8.150 nan 0.000 0.456 98 N N 0.223 118.953 118.700 0.050 0.000 3.178 98 N HA 0.467 5.208 4.740 0.001 0.000 0.352 98 N C -0.436 175.076 175.510 0.004 0.000 1.423 98 N CA -0.478 52.583 53.050 0.018 0.000 0.698 98 N CB 0.656 39.171 38.487 0.048 0.000 1.400 98 N HN 0.554 nan 8.380 nan 0.000 0.586 99 D N -1.052 119.356 120.400 0.014 0.000 2.504 99 D HA 0.017 4.658 4.640 0.001 0.000 0.276 99 D C 0.328 176.642 176.300 0.023 0.000 1.073 99 D CA 0.502 54.511 54.000 0.014 0.000 0.905 99 D CB -0.254 40.551 40.800 0.009 0.000 1.350 99 D HN 0.382 nan 8.370 nan 0.000 0.496 100 S N 0.300 116.014 115.700 0.024 0.000 3.150 100 S HA 0.400 4.871 4.470 0.001 0.000 0.252 100 S C 1.034 175.650 174.600 0.027 0.000 1.061 100 S CA 0.388 58.602 58.200 0.024 0.000 1.201 100 S CB -0.305 62.909 63.200 0.023 0.000 0.905 100 S HN 0.364 nan 8.310 nan 0.000 0.498 101 G N 1.544 110.359 108.800 0.025 0.000 2.294 101 G HA2 0.169 4.129 3.960 0.001 0.000 0.061 101 G HA3 0.169 4.129 3.960 0.001 0.000 0.061 101 G C -3.011 171.887 174.900 -0.004 0.000 0.835 101 G CA -0.478 44.632 45.100 0.016 0.000 1.182 101 G HN 0.411 nan 8.290 nan 0.000 0.449 102 P HA 0.374 nan 4.420 nan 0.000 0.282 102 P C -0.493 176.717 177.300 -0.149 0.000 1.262 102 P CA -0.088 62.933 63.100 -0.131 0.000 0.773 102 P CB 1.090 32.685 31.700 -0.176 0.000 0.879 103 R N 1.688 122.088 120.500 -0.166 0.000 2.600 103 R HA 0.342 4.683 4.340 0.001 0.000 0.392 103 R C 0.362 176.669 176.300 0.012 0.000 1.032 103 R CA -0.612 55.479 56.100 -0.016 0.000 1.139 103 R CB 0.685 31.020 30.300 0.058 0.000 1.400 103 R HN 0.194 nan 8.270 nan 0.000 0.566 104 R N 1.114 121.453 120.500 -0.267 0.000 2.575 104 R HA 0.359 4.699 4.340 0.001 0.000 0.293 104 R C -1.874 174.203 176.300 -0.371 0.000 0.983 104 R CA -0.846 55.189 56.100 -0.108 0.000 0.887 104 R CB 1.253 31.514 30.300 -0.066 0.000 1.184 104 R HN 0.044 nan 8.270 nan 0.000 0.445 105 Y N 0.791 121.115 120.300 0.040 0.000 2.391 105 Y HA 0.362 4.913 4.550 0.001 0.000 0.341 105 Y C 0.077 175.922 175.900 -0.092 0.000 0.965 105 Y CA -0.574 57.501 58.100 -0.042 0.000 1.067 105 Y CB 2.730 41.160 38.460 -0.049 0.000 1.199 105 Y HN 0.335 nan 8.280 nan 0.000 0.450 106 T N 5.384 119.948 114.554 0.017 0.000 2.842 106 T HA 0.439 4.789 4.350 0.001 0.000 0.308 106 T C -0.483 174.186 174.700 -0.051 0.000 1.041 106 T CA -0.485 61.593 62.100 -0.037 0.000 0.964 106 T CB 0.026 68.865 68.868 -0.049 0.000 0.972 106 T HN 0.256 nan 8.240 nan 0.000 0.460 107 I N 3.600 124.127 120.570 -0.071 0.000 2.312 107 I HA 0.534 4.704 4.170 0.001 0.000 0.291 107 I C 0.609 176.687 176.117 -0.066 0.000 1.031 107 I CA -0.902 60.349 61.300 -0.080 0.000 1.293 107 I CB 0.229 38.178 38.000 -0.083 0.000 1.403 107 I HN 0.586 nan 8.210 nan 0.000 0.484 108 A N 5.682 128.474 122.820 -0.048 0.000 2.325 108 A HA 0.937 5.257 4.320 0.001 0.000 0.333 108 A C -0.359 177.211 177.584 -0.024 0.000 1.155 108 A CA -0.513 51.499 52.037 -0.042 0.000 0.814 108 A CB 1.462 20.444 19.000 -0.030 0.000 1.206 108 A HN 0.817 nan 8.150 nan 0.000 0.482 109 A N 1.204 124.004 122.820 -0.034 0.000 2.427 109 A HA 0.622 4.943 4.320 0.001 0.000 0.298 109 A C -1.381 176.200 177.584 -0.006 0.000 1.036 109 A CA -0.384 51.647 52.037 -0.011 0.000 0.701 109 A CB 1.119 20.081 19.000 -0.063 0.000 1.250 109 A HN 1.555 nan 8.150 nan 0.000 0.412 110 L N 3.461 124.718 121.223 0.056 0.000 2.287 110 L HA 0.698 5.039 4.340 0.001 0.000 0.287 110 L C -1.184 175.778 176.870 0.152 0.000 1.022 110 L CA -0.244 54.643 54.840 0.077 0.000 0.814 110 L CB 0.814 42.922 42.059 0.082 0.000 1.217 110 L HN 0.605 nan 8.230 nan 0.000 0.420 111 L N 4.505 125.831 121.223 0.171 0.000 2.307 111 L HA 0.681 5.021 4.340 0.001 0.000 0.284 111 L C -0.083 177.137 176.870 0.582 0.000 1.023 111 L CA -0.384 54.669 54.840 0.355 0.000 0.810 111 L CB 1.666 43.872 42.059 0.244 0.000 1.231 111 L HN 0.610 nan 8.230 nan 0.000 0.423 112 S N 1.964 117.981 115.700 0.528 0.000 2.570 112 S HA 0.433 4.904 4.470 0.001 0.000 0.286 112 S C -2.049 172.520 174.600 -0.051 0.000 1.099 112 S CA -0.969 57.382 58.200 0.251 0.000 0.913 112 S CB 2.478 65.776 63.200 0.163 0.000 1.085 112 S HN 0.365 nan 8.310 nan 0.000 0.480 113 P HA -0.067 nan 4.420 nan 0.000 0.216 113 P C 0.103 177.305 177.300 -0.164 0.000 1.150 113 P CA 1.314 63.961 63.100 -0.754 0.000 0.837 113 P CB 0.065 31.387 31.700 -0.630 0.000 0.786 114 Y N -1.598 118.665 120.300 -0.062 0.000 2.636 114 Y HA 0.485 5.036 4.550 0.001 0.000 0.260 114 Y C 0.645 176.621 175.900 0.128 0.000 1.177 114 Y CA -0.027 58.084 58.100 0.018 0.000 1.209 114 Y CB 0.521 38.907 38.460 -0.125 0.000 1.166 114 Y HN -0.162 nan 8.280 nan 0.000 0.531 115 S N -0.114 115.782 115.700 0.327 0.000 2.578 115 S HA 0.624 5.094 4.470 0.001 0.000 0.272 115 S C -2.126 172.648 174.600 0.290 0.000 1.145 115 S CA -0.534 57.828 58.200 0.271 0.000 0.835 115 S CB 0.831 64.110 63.200 0.132 0.000 1.104 115 S HN 0.182 nan 8.310 nan 0.000 0.458 116 Y N -0.532 119.806 120.300 0.063 0.000 2.565 116 Y HA 0.801 5.351 4.550 0.001 0.000 0.330 116 Y C -1.082 174.822 175.900 0.007 0.000 1.150 116 Y CA -0.820 57.291 58.100 0.019 0.000 1.055 116 Y CB 0.707 39.135 38.460 -0.054 0.000 1.337 116 Y HN 0.469 nan 8.280 nan 0.000 0.457 117 S N 1.317 117.148 115.700 0.218 0.000 2.600 117 S HA 0.833 5.304 4.470 0.001 0.000 0.300 117 S C -1.056 173.663 174.600 0.199 0.000 1.087 117 S CA -0.766 57.508 58.200 0.122 0.000 0.965 117 S CB 1.989 65.232 63.200 0.072 0.000 1.089 117 S HN 0.866 nan 8.310 nan 0.000 0.496 118 T N 0.686 115.322 114.554 0.137 0.000 2.993 118 T HA 0.649 4.999 4.350 0.001 0.000 0.312 118 T C -1.223 173.511 174.700 0.056 0.000 1.115 118 T CA -0.288 61.876 62.100 0.106 0.000 1.027 118 T CB 1.758 70.708 68.868 0.137 0.000 1.116 118 T HN 0.599 nan 8.240 nan 0.000 0.464 119 T N 1.969 116.538 114.554 0.025 0.000 2.896 119 T HA 0.837 5.187 4.350 0.001 0.000 0.297 119 T C -1.465 173.224 174.700 -0.018 0.000 1.108 119 T CA -0.200 61.905 62.100 0.008 0.000 1.004 119 T CB 1.420 70.292 68.868 0.008 0.000 1.159 119 T HN 1.023 nan 8.240 nan 0.000 0.499 120 A N 2.303 125.108 122.820 -0.026 0.000 2.386 120 A HA 0.886 5.207 4.320 0.001 0.000 0.311 120 A C 0.135 177.699 177.584 -0.033 0.000 1.068 120 A CA -0.408 51.601 52.037 -0.046 0.000 0.743 120 A CB 1.092 20.044 19.000 -0.079 0.000 1.258 120 A HN 1.676 nan 8.150 nan 0.000 0.429 121 V N 0.106 119.996 119.914 -0.040 0.000 3.876 121 V HA -0.162 3.958 4.120 0.001 0.000 0.550 121 V C 0.911 176.968 176.094 -0.061 0.000 0.692 121 V CA 1.845 64.107 62.300 -0.063 0.000 2.121 121 V CB -0.816 30.939 31.823 -0.113 0.000 2.501 121 V HN 2.133 nan 8.190 nan 0.000 0.523 122 T N -1.353 113.150 114.554 -0.085 0.000 2.634 122 T HA 0.406 4.757 4.350 0.001 0.000 0.247 122 T C 0.148 174.790 174.700 -0.097 0.000 1.061 122 T CA 0.674 62.732 62.100 -0.069 0.000 1.221 122 T CB 0.984 69.822 68.868 -0.051 0.000 1.782 122 T HN 0.960 nan 8.240 nan 0.000 0.437 123 N N -0.289 118.360 118.700 -0.085 0.000 3.419 123 N HA 0.365 5.105 4.740 0.001 0.000 0.224 123 N C -1.466 173.989 175.510 -0.093 0.000 1.114 123 N CA 0.370 53.361 53.050 -0.097 0.000 1.144 123 N CB -0.593 37.855 38.487 -0.065 0.000 1.459 123 N HN 0.299 nan 8.380 nan 0.000 0.632 124 P HA 0.040 nan 4.420 nan 0.000 0.217 124 P C 0.935 178.217 177.300 -0.030 0.000 1.154 124 P CA 1.838 64.915 63.100 -0.038 0.000 0.841 124 P CB 0.468 32.155 31.700 -0.022 0.000 0.788 125 K N -3.294 117.090 120.400 -0.027 0.000 1.730 125 K HA 0.058 4.378 4.320 0.001 0.000 0.106 125 K C -0.404 176.192 176.600 -0.006 0.000 2.380 125 K CA 0.550 56.830 56.287 -0.011 0.000 1.129 125 K CB 0.368 32.873 32.500 0.008 0.000 2.650 125 K HN -0.093 nan 8.250 nan 0.000 0.393 126 E N 0.000 120.195 120.200 -0.008 0.000 2.725 126 E HA 0.000 4.351 4.350 0.001 0.000 0.291 126 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 126 E CB 0.000 29.702 29.700 0.003 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440